Molecular Properties | |
SMILES: | CNC(=O)C1(N2C[C@@]3(C(=O)N(c4cncc5ccccc45)CC3(F)F)c3cc(Cl)ccc3C2=O)CC1 |
MW: | 510.13 |
Fraction sp3: | 0.31 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 82.61 |
cLogP: | 3.54 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Beta halo carbonyl
MAT-POS-576f7758-2
0.648
LUO-POS-e1dab717-2
0.648
EDJ-MED-976a33d5-1
0.648
MAT-POS-e48723dc-1
0.648
MAT-POS-e48723dc-2
0.648
PET-UNK-14142a25-9
0.636
PET-UNK-14142a25-18
0.636
PET-UNK-14142a25-3
0.631
PET-UNK-14142a25-12
0.631
LUO-POS-e1dab717-14
0.631
PET-UNK-14142a25-5
0.619
PET-UNK-14142a25-14
0.619
EDJ-MED-fd8ed875-4
0.615
PET-UNK-14142a25-16
0.614
PET-UNK-14142a25-7
0.614
EDJ-MED-98c0a822-3
0.607
ALP-POS-c3a90b22-1
0.607
EDJ-MED-fd8ed875-6
0.596
EDJ-MED-fd8ed875-2
0.584
ALP-POS-c3a90b22-9
0.576
EDJ-MED-33064c06-11
0.576
PET-UNK-4c71d490-8
0.574
PET-UNK-4c71d490-4
0.574
EDJ-MED-fed7ac0b-2
0.574
ALP-POS-c3a90b22-3
0.569
EDJ-MED-33064c06-13
0.569
EDJ-MED-98c0a822-4
0.569
PET-UNK-4c71d490-6
0.564
EDJ-MED-dbcb2afb-1
0.564
PET-UNK-4c71d490-2
0.564
EDJ-MED-59d5ca70-1
0.529
LUO-POS-e1dab717-4
0.526
LUO-POS-9931618f-1
0.509
MIK-ENA-37e0b697-1
0.509
MIK-ENA-794411b8-1
0.509
LUO-POS-9931618f-2
0.509
PET-UNK-14142a25-1
0.509
PET-UNK-14142a25-10
0.509
EDJ-MED-8bb691af-8
0.509
EDJ-MED-b6c6ee2b-7
0.508
EDJ-MED-5cd3920d-3
0.508
EDJ-MED-7e491f08-1
0.504
EDJ-MED-976a33d5-3
0.500
LUO-POS-f7b1afe6-3
0.500
LUO-POS-e1dab717-6
0.496
EDJ-MED-5cd3920d-4
0.496
PET-UNK-14142a25-2
0.492
PET-UNK-14142a25-11
0.492
VLA-UNK-8e615992-5
0.488
VLA-UNK-61877630-6
0.488
ALP-POS-c3a90b22-5
0.487
VLA-UNK-61877630-3
0.483
VLA-UNK-8e615992-4
0.483
MAT-POS-69786b79-1
0.483
LUO-POS-e1dab717-1
0.483
ALP-POS-ecbed2ba-7
0.483
MAT-POS-576f7758-1
0.483
MAT-POS-566864e2-3
0.483
MAT-POS-566864e2-4
0.483
EDJ-MED-a12e3a20-2
0.479
LUO-POS-e1dab717-8
0.477
EDJ-MED-7d88f880-2
0.476
EDJ-MED-3af0740c-1
0.475
EDJ-MED-98c0a822-1
0.475
JOH-MSK-4bb3d434-1
0.475
PET-UNK-14142a25-6
0.472
PET-UNK-14142a25-15
0.472
LUO-POS-e1dab717-13
0.471
EDJ-MED-4138fde9-5
0.469
EDJ-MED-976a33d5-2
0.468
LUO-POS-e1dab717-10
0.468
EDJ-MED-33064c06-7
0.468
EDJ-MED-98c0a822-2
0.468
PET-UNK-14142a25-8
0.467
PET-UNK-14142a25-17
0.467
JOH-MSK-4bb3d434-4
0.467
MAT-POS-50a80394-7
0.466
LUO-POS-f7b1afe6-4
0.466
PET-UNK-14142a25-4
0.463
PET-UNK-14142a25-13
0.463
ALP-POS-c3a90b22-2
0.463
EDJ-MED-8bb691af-9
0.463
EDJ-MED-dfa1d800-4
0.460
EDJ-MED-dfa1d800-5
0.459
EDJ-MED-33064c06-18
0.459
EDJ-MED-40e596c8-4
0.456
EDJ-MED-33064c06-3
0.456
EDJ-MED-33064c06-1
0.452
ALP-POS-c3a90b22-4
0.452
EDJ-MED-dfa1d800-1
0.449
EDJ-MED-33064c06-5
0.448
EDJ-MED-33064c06-12
0.448
EDJ-MED-fd8ed875-1
0.447
EDJ-MED-33064c06-2
0.447
EDJ-MED-dfa1d800-2
0.446
PET-UNK-4c71d490-3
0.444
EDJ-MED-4cb9dd84-1
0.444
EDJ-MED-40e596c8-5
0.444
PET-UNK-4c71d490-7
0.444
EDJ-MED-33064c06-8
0.444